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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 17:12:34 UTC
Update Date2021-09-23 17:12:34 UTC
HMDB IDHMDB0302362
Secondary Accession NumbersNone
Metabolite Identification
Common NameSupinine
Description[(7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus. Based on a literature review very few articles have been published on [(7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate.
Structure
Thumb
Synonyms
ValueSource
[(7AS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoic acidGenerator
SpininMeSH
Chemical FormulaC15H25NO4
Average Molecular Weight283.3633
Monoisotopic Molecular Weight283.178358293
IUPAC Name(7aS)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-ylmethyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
Traditional Namesupinine
CAS Registry NumberNot Available
SMILES
CC(C)[C@](O)([C@@H](C)O)C(=O)OCC1=CCN2CCC[C@@H]12
InChI Identifier
InChI=1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13+,15+/m1/s1
InChI KeyDRVWTOSBCBKXOR-ZLDLUXBVSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.
KingdomOrganic compounds
Super ClassAlkaloids and derivatives
ClassNot Available
Sub ClassNot Available
Direct ParentAlkaloids and derivatives
Alternative Parents
Substituents
  • Alkaloid or derivatives
  • Pyrrolizine
  • Beta-hydroxy acid
  • Fatty acid ester
  • Hydroxy acid
  • Fatty acyl
  • N-alkylpyrrolidine
  • Pyrrolidine
  • Tertiary alcohol
  • Pyrroline
  • 1,2-diol
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Tertiary aliphatic amine
  • Tertiary amine
  • Secondary alcohol
  • Carboxylic acid derivative
  • Azacycle
  • Monocarboxylic acid or derivatives
  • Organoheterocyclic compound
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Organic nitrogen compound
  • Carbonyl group
  • Organopnictogen compound
  • Organic oxygen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Amine
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.36ALOGPS
logP0.86ChemAxon
logS-0.99ALOGPS
pKa (Strongest Acidic)11.34ChemAxon
pKa (Strongest Basic)8.36ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area70 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity76.62 m³·mol⁻¹ChemAxon
Polarizability30.99 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+166.36732859911
AllCCS[M+H-H2O]+163.19332859911
AllCCS[M+Na]+170.1532859911
AllCCS[M+NH4]+169.30632859911
AllCCS[M-H]-170.99132859911
AllCCS[M+Na-2H]-171.37632859911
AllCCS[M+HCOO]-171.92132859911
DeepCCS[M-2H]-198.70430932474
DeepCCS[M+Na]+173.61130932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Supinine 10V, Positive-QTOFsplash10-0089-0890000000-7e49f3a5689877ea8fe32016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Supinine 20V, Positive-QTOFsplash10-00di-5910000000-dad169d37f1ffcd002e82016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Supinine 40V, Positive-QTOFsplash10-00dj-9600000000-c8dd97db90e8a3ead5862016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Supinine 10V, Negative-QTOFsplash10-00m0-1790000000-c4f31ef894e2d91a66582016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Supinine 20V, Negative-QTOFsplash10-07cl-2940000000-5e5fbfd258f381aae5b12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Supinine 40V, Negative-QTOFsplash10-01b9-9300000000-d73392bce37dfe6305c52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Supinine 10V, Positive-QTOFsplash10-014j-0290000000-1fce7edfff591708ae6d2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Supinine 20V, Positive-QTOFsplash10-00ds-1690000000-5b0103d604d56a86b2352021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Supinine 40V, Positive-QTOFsplash10-00di-9400000000-8f00fe0bf0f5c6e9d4332021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Supinine 10V, Negative-QTOFsplash10-014i-0910000000-3facda0cef7c556013882021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Supinine 20V, Negative-QTOFsplash10-014i-1900000000-9d5250763d7a124a17582021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Supinine 40V, Negative-QTOFsplash10-0007-9200000000-b102e549f397f02aeb4c2021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB004295
KNApSAcK IDC00002121
Chemspider ID97156
KEGG Compound IDC10403
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available